Structure of PDB 2nww Chain A Binding Site BS01

Receptor Information
>2nww Chain A (length=407) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPVLQKILIGLILGAIVGLILGHYGYAHAVHTYVKPFGDLFVRLLKMLVM
PIVFASLVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNP
GAGIHLAVGGQQFQPHQAPPLVHILLDIVPTNPFGALANGQVLPTIFFAI
ILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGV
FALIAYVMAEQGVHVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPI
SFIKHAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYSFTLPLGATI
NMDGTALYQGVCTFFIANALGSHLTVGQQLTIVLTAVLASIGTAGVPGAG
AIMLAMVLHSVGLPLTDPNVAAAYAMILGIDAILDMGRTMVNVTGDLTGT
AIVAKTE
Ligand information
Ligand IDTB1
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyBYOBCYXURWDEDS-IUCAKERBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
CACTVS 3.341N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)C(N)C(OCc1ccccc1)C(=O)O
CACTVS 3.341N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O
FormulaC11 H13 N O5
Name(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID;
D,L-THREO-BENZYLOXYASPARTATE
ChEMBLCHEMBL79140
DrugBank
ZINCZINC000002506775
PDB chain2nww Chain A Residue 423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2nww Coupling substrate and ion binding to extracellular gate of a sodium-dependent aspartate transporter.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		S278 T314 A358 G359 D394 R397 T398 N401
Binding residue
(residue number reindexed from 1)		S269 T305 A349 G350 D385 R388 T389 N392
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
BindingDB: Kd=100nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005283 amino acid:sodium symporter activity
GO:0015108 chloride transmembrane transporter activity
GO:0015183 L-aspartate transmembrane transporter activity
GO:0015293 symporter activity
GO:0015501 glutamate:sodium symporter activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006865 amino acid transport
GO:0035725 sodium ion transmembrane transport
GO:0046942 carboxylic acid transport
GO:0070207 protein homotrimerization
GO:0070778 L-aspartate transmembrane transport
GO:0140009 L-aspartate import across plasma membrane
GO:1902476 chloride transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nww, PDBe:2nww, PDBj:2nww
PDBsum2nww
PubMed17230192
UniProtO59010|GLT_PYRHO Glutamate transporter homolog (Gene Name=PH1295)

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